3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol

C11H21NO — CID 121388612

IUPAC3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol
SMILESC=C/C=C(\C)CNC(C)(C)CCO
InChIInChI=1S/C11H21NO/c1-5-6-10(2)9-12-11(3,4)7-8-13/h5-6,12-13H,1,7-9H2,2-4H3/b10-6+
InChIKeyOLBLJNLZKHBFMG-UXBLZVDNSA-N
MW183.29 g/mol
LogP1.87
Rot. Bonds6

About 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol

3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol (PubChem CID 121388612) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol
PubChem CID121388612
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol
SMILESC=C/C=C(\C)CNC(C)(C)CCO
InChIInChI=1S/C11H21NO/c1-5-6-10(2)9-12-11(3,4)7-8-13/h5-6,12-13H,1,7-9H2,2-4H3/b10-6+
InChIKeyOLBLJNLZKHBFMG-UXBLZVDNSA-N
XLogP1.87
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol?
The IUPAC name of 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol (CID 121388612) is 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol is C=C/C=C(\C)CNC(C)(C)CCO.
What is the InChIKey of 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol?
The InChIKey is OLBLJNLZKHBFMG-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H21NO/c1-5-6-10(2)9-12-11(3,4)7-8-13/h5-6,12-13H,1,7-9H2,2-4H3/b10-6+.
What are the key properties of 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol?
3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol has a molecular weight of 183.29 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[(2E)-2-methylpenta-2,4-dienyl]amino]butan-1-ol is sourced from PubChem (CID 121388612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).